Compound Detail
CHEMBL426556
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C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34[C@@H]5C(=O)O[C@@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@@H]5F)[C@@]12O
Basic Information
| ChEMBL ID | CHEMBL426556 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JZIFCIVXVBTBHC-AAMQQLDBSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
442.4
MW (Da)
-1.22
ALogP
10
HBA
3
HBD
148.8
PSA (Ų)
0.31
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycine receptor subunit alpha-1 CHEMBL5845 | IC50 | 5.5 | 5.31 | 3162.3 | 4 |
| Glycine receptor subunit alpha-2 CHEMBL5871 | IC50 | 5.34 | 5.32 | 4600.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycine receptor subunit alpha-1 | IC50 | = | 3200.0 | nM | 5.5 | Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay | 17352465 |
| Glycine receptor subunit alpha-1 | IC50 | = | 3162.28 | nM | 5.5 | Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay | 17352465 |
| Glycine receptor subunit alpha-2 | IC50 | = | 4600.0 | nM | 5.34 | Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay | 17352465 |
| Glycine receptor subunit alpha-2 | IC50 | = | 5011.87 | nM | 5.3 | Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay | 17352465 |
| Glycine receptor subunit alpha-1 | IC50 | = | 7300.0 | nM | 5.14 | Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay | 17352465 |
| Glycine receptor subunit alpha-1 | IC50 | = | 7943.28 | nM | 5.1 | Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay | 17352465 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17352465 | 10.1021/jm070003n | Glycine receptor subunit alpha-1 | 4 |
| 17352465 | 10.1021/jm070003n | Glycine receptor subunit alpha-2 | 2 |
Data from ChEMBL 36 via Core Engine